2-(4-benzylpiperidin-1-yl)-6-methylpyrimidin-4-amine

• ChemBase ID: 114567
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: c1(nc(cc(n1)C)N)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: Cc1cc(N)nc(n1)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H22N4/c1-13-11-16(18)20-17(19-13)21-9-7-15(8-10-21)12-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3,(H2,18,19,20)
• InChIKey: DKUXBODWPJEZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperidin-1-yl)-6-methylpyrimidin-4-amine
• IUPAC Traditional name: 2-(4-benzylpiperidin-1-yl)-6-methylpyrimidin-4-amine
• Synonyms: 2-(4-benzylpiperidin-1-yl)-6-methylpyrimidin-4-amine

Database IDs

• MDL Number: MFCD21091699
• PubChem SID: 162099601
• PubChem CID: 56724726

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6416476
• LogD (pH = 7.4): 2.8561108
• Log P: 3.449225
• Molar Refractivity: 88.0889 cm^3
• Polarizability: 32.42232 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.536

Product Information

• Purity: 95+%